NPASS drugs

Drug Information

Drug ID:	NPD3192
Drug Name:	Gadobutrol
Molecular Formula:	C18H34N4O9.Gd
Canonical SMILES:	OC[C@H]([C@H](N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CO)O.[Gd+3]
Standard InCHI:	InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1
Standard InCHIKey:	ZPDFIIGFYAHNSK-CTHHTMFSSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3192

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	165
0.1-0.2	13137
0.2-0.3	13620
0.3-0.4	3080
0.4-0.5	646
0.5-0.6	236
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6463	NPC469363
Remote Similarity	0.6308	NPC275727
Remote Similarity	0.6197	NPC160661
Remote Similarity	0.6197	NPC472609
Remote Similarity	0.6056	NPC163134
Remote Similarity	0.6056	NPC471419
Remote Similarity	0.5976	NPC246005
Remote Similarity	0.5946	NPC10716
Remote Similarity	0.5942	NPC170172
Remote Similarity	0.5938	NPC27359
Remote Similarity	0.5938	NPC198398
Remote Similarity	0.5938	NPC295832
Remote Similarity	0.5867	NPC29598
Remote Similarity	0.5867	NPC193280
Remote Similarity	0.5867	NPC314273
Remote Similarity	0.5867	NPC212866
Remote Similarity	0.5857	NPC177191
Remote Similarity	0.5844	NPC55274
Remote Similarity	0.5811	NPC184150
Remote Similarity	0.5811	NPC196359
Remote Similarity	0.5811	NPC221764
Remote Similarity	0.5811	NPC78312
Remote Similarity	0.5811	NPC135539
Remote Similarity	0.5811	NPC141156
Remote Similarity	0.5797	NPC43169
Remote Similarity	0.5797	NPC328447
Remote Similarity	0.5797	NPC327895
Remote Similarity	0.5797	NPC112224
Remote Similarity	0.5797	NPC93861
Remote Similarity	0.5761	NPC473597
Remote Similarity	0.5733	NPC107224
Remote Similarity	0.5733	NPC254617
Remote Similarity	0.5733	NPC474469
Remote Similarity	0.5733	NPC74555
Remote Similarity	0.5733	NPC266242
Remote Similarity	0.5733	NPC306763
Remote Similarity	0.5714	NPC477730
Remote Similarity	0.5714	NPC81384
Remote Similarity	0.5714	NPC473599
Remote Similarity	0.5682	NPC275715
Remote Similarity	0.5676	NPC12514
Remote Similarity	0.5676	NPC294883
Remote Similarity	0.5663	NPC314466
Remote Similarity	0.5663	NPC475542
Remote Similarity	0.5658	NPC473419
Remote Similarity	0.5658	NPC473985
Remote Similarity	0.5658	NPC28348
Remote Similarity	0.5658	NPC474298
Remote Similarity	0.5658	NPC475127
Remote Similarity	0.5658	NPC475715
Remote Similarity	0.5658	NPC474299
Remote Similarity	0.5658	NPC475808
Remote Similarity	0.5652	NPC65832
Remote Similarity	0.5652	NPC311668
Remote Similarity	0.5652	NPC10262
Remote Similarity	0.5641	NPC141325
Remote Similarity	0.5641	NPC474468
Remote Similarity	0.5641	NPC29326
Remote Similarity	0.5638	NPC475440
Remote Similarity	0.5625	NPC470782
Remote Similarity	0.5625	NPC476130
Remote Similarity	0.5625	NPC476324
Remote Similarity	0.56	NPC59221

Drug Structure

NPD3192 OpenBabel08211702562D 35 34 0 0 1 0 0 0 0 0999 V2000 3.1907 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -5.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -6.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -4.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -5.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 -7.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -6.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0617 -4.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 -5.3155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0958 -4.6084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4659 -2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -7.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -4.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -2.6907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -6.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -5.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -6.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7688 -4.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 -3.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9885 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1248 -6.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -8.6134 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6322 -0.2638 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 7.1992 -7.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7347 -4.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 13 1 6 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 18 31 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M CHG 4 27 -1 29 -1 31 -1 32 3 M END $$$$

External Identifiers

TTD
DrugBank	DB06703
ChEMBL	CHEMBL2218860
IUPHAR/BPS
PharmaGKB	PA165958377
KEGG Drug	D07420
PubChem CID
ChEBI	68841
CAS Number	770691-21-9

Drug Properties

Molecular Weight	447.21
ALogP	-4.6711
MLogP	2.01
XLogP	-5.938
HDA	13
HBD	3
Rotatable Bonds	16
TPSA	194.04
RO5 Violation	1